#------------------------------------------------------------------------------
#$Date: 2020-07-22 01:37:45 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254440 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/51/4135120.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135120
loop_
_publ_author_name
'Kwon, Yubin M.'
'Lee, Yuri'
'Evenson, Garrett E.'
'Jackson, Timothy A.'
'Wang, Dong'
_publ_section_title
;
 Crystal Structure and C-H Bond Cleaving Reactivity of a Mononuclear
 CoIV-dinitrate Complex.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c04368
_journal_year                    2020
_chemical_formula_moiety         'C27 H33 Co N4 O3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.5 H34 Cl Co N4 O3'
_chemical_formula_weight         562.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.4340(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   36.2527(18)
_cell_length_b                   10.9071(5)
_cell_length_c                   30.0533(15)
_cell_measurement_reflns_used    9560
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.308
_cell_measurement_theta_min      2.605
_cell_volume                     10641.0(9)
_computing_cell_refinement       'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (BRUKER-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Photon-100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed Chi Three-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'TRIUMPH graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            153636
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.441
_diffrn_reflns_theta_min         2.510
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.6937
_exptl_absorpt_correction_T_min  0.6213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0619 before and 0.0567 after correction. The Ratio of minimum to maximum transmission is 0.8956. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       plate
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         9826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+40.1313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7624
_reflns_number_total             9826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04368_si_004.cif
_cod_data_source_block           umt_dw66
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C27.50 H34 Cl Co N4 O3'
_cod_database_code               4135120
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB)
2.b Aromatic/amide H refined with riding coordinates:
 C2B(H2B), C3B(H3B), C4B(H4B), C11B(H11B), C12B(H12B), C13B(H13B), C22B(H22B),
 C23B(H23B), C24B(H24B), C2A(H2A), C3A(H3A), C4A(H4A), C11A(H11A), C12A(H12A),
 C13A(H13A), C22A(H22A), C23A(H23A), C24A(H24A)
2.c Idealised Me refined as rotating group:
 C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C15B(H15A,H15B,H15C), C16B(H16A,
 H16B,H16C), C18B(H18A,H18B,H18C), C19B(H19A,H19B,H19C), C26B(H26A,H26B,H26C),
 C27B(H27A,H27B,H27C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C15A(H15D,H15E,
 H15F), C16A(H16D,H16E,H16F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1B Co 0.38124(2) 0.45179(4) 0.30852(2) 0.01492(11) Uani 1 1 d . . . . .
O1B O 0.37268(7) 0.6212(2) 0.31985(8) 0.0185(5) Uani 1 1 d . . . . .
O2B O 0.39973(8) 0.7871(2) 0.36078(10) 0.0331(6) Uani 1 1 d . . . . .
O3B O 0.43852(7) 0.6288(2) 0.36975(9) 0.0262(6) Uani 1 1 d . . . . .
N1B N 0.38563(8) 0.2911(3) 0.29481(9) 0.0175(6) Uani 1 1 d . . . . .
N2B N 0.38707(8) 0.4819(2) 0.25350(9) 0.0158(6) Uani 1 1 d . . . . .
N3B N 0.37406(8) 0.3947(3) 0.35998(9) 0.0179(6) Uani 1 1 d . . . . .
N4B N 0.40469(8) 0.6805(3) 0.35098(10) 0.0200(6) Uani 1 1 d . . . . .
C1B C 0.38562(10) 0.2061(3) 0.32725(12) 0.0205(7) Uani 1 1 d . . . . .
C2B C 0.39325(11) 0.0851(3) 0.32083(13) 0.0257(8) Uani 1 1 d . . . . .
H2B H 0.394510 0.024403 0.344132 0.031 Uiso 1 1 calc R . . . .
C3B C 0.39904(11) 0.0539(3) 0.27965(13) 0.0257(8) Uani 1 1 d . . . . .
H3B H 0.404557 -0.028872 0.274822 0.031 Uiso 1 1 calc R . . . .
C4B C 0.39685(10) 0.1423(3) 0.24551(12) 0.0219(7) Uani 1 1 d . . . . .
H4B H 0.399604 0.120437 0.216535 0.026 Uiso 1 1 calc R . . . .
C5B C 0.39060(9) 0.2630(3) 0.25438(11) 0.0175(7) Uani 1 1 d . . . . .
C6B C 0.37279(10) 0.2577(3) 0.36495(12) 0.0202(7) Uani 1 1 d . . . . .
C7B C 0.40094(11) 0.2107(3) 0.41739(12) 0.0251(8) Uani 1 1 d . . . . .
H7BA H 0.429729 0.227647 0.425200 0.038 Uiso 1 1 calc GR . . . .
H7BB H 0.397085 0.122137 0.418889 0.038 Uiso 1 1 calc GR . . . .
H7BC H 0.393979 0.252313 0.441558 0.038 Uiso 1 1 calc GR . . . .
C8B C 0.32850(11) 0.2145(3) 0.34963(13) 0.0261(8) Uani 1 1 d . . . . .
H8BA H 0.318450 0.249800 0.372191 0.039 Uiso 1 1 calc GR . . . .
H8BB H 0.327965 0.124844 0.351352 0.039 Uiso 1 1 calc GR . . . .
H8BC H 0.310787 0.241279 0.315565 0.039 Uiso 1 1 calc GR . . . .
C9B C 0.36378(10) 0.4699(3) 0.39225(12) 0.0182(7) Uani 1 1 d . . . . .
C10B C 0.32320(10) 0.5144(3) 0.37525(12) 0.0225(8) Uani 1 1 d . . . . .
C11B C 0.31446(11) 0.5935(3) 0.40564(13) 0.0254(8) Uani 1 1 d . . . . .
H11B H 0.287117 0.622956 0.394577 0.030 Uiso 1 1 calc R . . . .
C12B C 0.34475(11) 0.6308(3) 0.45184(12) 0.0243(8) Uani 1 1 d . . . . .
H12B H 0.338233 0.684353 0.472258 0.029 Uiso 1 1 calc R . . . .
C13B C 0.38422(11) 0.5885(3) 0.46723(12) 0.0222(7) Uani 1 1 d . . . . .
H13B H 0.405049 0.613792 0.498629 0.027 Uiso 1 1 calc R . . . .
C14B C 0.39461(10) 0.5097(3) 0.43826(12) 0.0200(7) Uani 1 1 d . . . . .
C15B C 0.28904(11) 0.4846(4) 0.32476(13) 0.0309(9) Uani 1 1 d . . . . .
H15A H 0.300730 0.468601 0.301540 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.269968 0.554090 0.312748 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.274182 0.411769 0.327131 0.046 Uiso 1 1 calc GR . . . .
C16B C 0.43920(10) 0.4740(3) 0.45704(13) 0.0264(8) Uani 1 1 d . . . . .
H16A H 0.447218 0.419780 0.485852 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.456386 0.547890 0.466780 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.442998 0.431265 0.430696 0.040 Uiso 1 1 calc GR . . . .
C17B C 0.38613(10) 0.3732(3) 0.22194(11) 0.0174(7) Uani 1 1 d . . . . .
C18B C 0.41947(10) 0.3737(3) 0.20374(12) 0.0219(7) Uani 1 1 d . . . . .
H18A H 0.418549 0.451557 0.187026 0.033 Uiso 1 1 calc GR . . . .
H18B H 0.414591 0.305835 0.180395 0.033 Uiso 1 1 calc GR . . . .
H18C H 0.446603 0.363880 0.232171 0.033 Uiso 1 1 calc GR . . . .
C19B C 0.34411(10) 0.3668(3) 0.17597(12) 0.0229(8) Uani 1 1 d . . . . .
H19A H 0.322122 0.365798 0.186510 0.034 Uiso 1 1 calc GR . . . .
H19B H 0.342643 0.291903 0.157219 0.034 Uiso 1 1 calc GR . . . .
H19C H 0.340747 0.438471 0.154857 0.034 Uiso 1 1 calc GR . . . .
C20B C 0.38872(10) 0.6002(3) 0.23395(11) 0.0164(7) Uani 1 1 d . . . . .
C21B C 0.42766(10) 0.6505(3) 0.24437(12) 0.0204(7) Uani 1 1 d . . . . .
C22B C 0.42895(12) 0.7621(3) 0.22293(13) 0.0268(8) Uani 1 1 d . . . . .
H22B H 0.454860 0.794973 0.228242 0.032 Uiso 1 1 calc R . . . .
C23B C 0.39348(13) 0.8266(3) 0.19405(13) 0.0306(9) Uani 1 1 d . . . . .
H23B H 0.394797 0.900967 0.178356 0.037 Uiso 1 1 calc R . . . .
C24B C 0.35597(12) 0.7811(3) 0.18835(12) 0.0277(8) Uani 1 1 d . . . . .
H24B H 0.331804 0.828519 0.170750 0.033 Uiso 1 1 calc R . . . .
C25B C 0.35258(11) 0.6683(3) 0.20754(12) 0.0214(7) Uani 1 1 d . . . . .
C26B C 0.46694(10) 0.5889(3) 0.27965(13) 0.0246(8) Uani 1 1 d . . . . .
H26A H 0.462854 0.549497 0.306423 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.488905 0.650217 0.293814 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.474668 0.526951 0.261721 0.037 Uiso 1 1 calc GR . . . .
C27B C 0.31056(10) 0.6254(4) 0.20013(13) 0.0277(8) Uani 1 1 d . . . . .
H27A H 0.295678 0.589933 0.166848 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.294999 0.695162 0.203585 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.313770 0.563226 0.225140 0.041 Uiso 1 1 calc GR . . . .
Co1A Co 0.61032(2) 0.95350(4) 0.44100(2) 0.01068(11) Uani 1 1 d . . . . .
O1A O 0.62401(6) 1.12441(19) 0.45427(7) 0.0145(5) Uani 1 1 d . . . . .
O2A O 0.63028(7) 1.2987(2) 0.42410(9) 0.0244(5) Uani 1 1 d . . . . .
O3A O 0.61991(7) 1.1336(2) 0.37963(8) 0.0200(5) Uani 1 1 d . . . . .
N1A N 0.59709(7) 0.7913(2) 0.43287(9) 0.0126(5) Uani 1 1 d . . . . .
N2A N 0.66246(7) 0.9022(2) 0.46756(9) 0.0124(5) Uani 1 1 d . . . . .
N3A N 0.55593(7) 0.9784(2) 0.41557(9) 0.0118(5) Uani 1 1 d . . . . .
N4A N 0.62465(7) 1.1875(2) 0.41822(10) 0.0154(6) Uani 1 1 d . . . . .
C1A C 0.62729(9) 0.7087(3) 0.44527(11) 0.0135(6) Uani 1 1 d . . . . .
C2A C 0.61810(10) 0.5857(3) 0.43608(12) 0.0196(7) Uani 1 1 d . . . . .
H2A H 0.639339 0.526699 0.443749 0.023 Uiso 1 1 calc R . . . .
C3A C 0.57699(10) 0.5505(3) 0.41534(12) 0.0215(7) Uani 1 1 d . . . . .
H3A H 0.569820 0.466478 0.408250 0.026 Uiso 1 1 calc R . . . .
C4A C 0.54649(10) 0.6374(3) 0.40498(12) 0.0190(7) Uani 1 1 d . . . . .
H4A H 0.518442 0.613273 0.392031 0.023 Uiso 1 1 calc R . . . .
C5A C 0.55713(9) 0.7593(3) 0.41361(11) 0.0147(7) Uani 1 1 d . . . . .
C6A C 0.66975(9) 0.7660(3) 0.47123(11) 0.0133(6) Uani 1 1 d . . . . .
C7A C 0.69662(10) 0.7241(3) 0.44633(12) 0.0168(7) Uani 1 1 d . . . . .
H7AA H 0.682332 0.741637 0.410646 0.025 Uiso 1 1 calc GR . . . .
H7AB H 0.701717 0.635744 0.451389 0.025 Uiso 1 1 calc GR . . . .
H7AC H 0.722928 0.768110 0.461087 0.025 Uiso 1 1 calc GR . . . .
C8A C 0.68923(9) 0.7229(3) 0.52575(11) 0.0172(7) Uani 1 1 d . . . . .
H8AA H 0.714858 0.768152 0.544768 0.026 Uiso 1 1 calc GR . . . .
H8AB H 0.695213 0.634983 0.527188 0.026 Uiso 1 1 calc GR . . . .
H8AC H 0.670020 0.738188 0.539966 0.026 Uiso 1 1 calc GR . . . .
C9A C 0.69844(9) 0.9784(3) 0.49126(11) 0.0128(6) Uani 1 1 d . . . . .
C10A C 0.70975(9) 1.0220(3) 0.53952(12) 0.0162(7) Uani 1 1 d . . . . .
C11A C 0.74601(10) 1.0898(3) 0.56339(12) 0.0201(7) Uani 1 1 d . . . . .
H11A H 0.754331 1.116986 0.596517 0.024 Uiso 1 1 calc R . . . .
C12A C 0.76987(10) 1.1180(3) 0.53984(13) 0.0207(7) Uani 1 1 d . . . . .
H12A H 0.795172 1.160604 0.557046 0.025 Uiso 1 1 calc R . . . .
C13A C 0.75665(9) 1.0837(3) 0.49095(12) 0.0184(7) Uani 1 1 d . . . . .
H13A H 0.772397 1.107318 0.474184 0.022 Uiso 1 1 calc R . . . .
C14A C 0.72097(9) 1.0156(3) 0.46555(12) 0.0146(7) Uani 1 1 d . . . . .
C15A C 0.68323(11) 1.0039(3) 0.56605(12) 0.0235(8) Uani 1 1 d . . . . .
H15D H 0.670553 1.082183 0.567589 0.035 Uiso 1 1 calc GR . . . .
H15E H 0.700298 0.974108 0.599834 0.035 Uiso 1 1 calc GR . . . .
H15F H 0.661619 0.943820 0.547932 0.035 Uiso 1 1 calc GR . . . .
C16A C 0.70668(10) 0.9915(3) 0.41109(12) 0.0188(7) Uani 1 1 d . . . . .
H16D H 0.724802 0.930767 0.406867 0.028 Uiso 1 1 calc GR . . . .
H16E H 0.707503 1.067882 0.394409 0.028 Uiso 1 1 calc GR . . . .
H16F H 0.678407 0.959969 0.396502 0.028 Uiso 1 1 calc GR . . . .
C17A C 0.52896(9) 0.8678(3) 0.40538(11) 0.0146(6) Uani 1 1 d . . . . .
C18A C 0.49350(9) 0.8656(3) 0.35287(11) 0.0186(7) Uani 1 1 d . . . . .
H18D H 0.476772 0.939816 0.347405 0.028 Uiso 1 1 calc GR . . . .
H18E H 0.476340 0.793181 0.348966 0.028 Uiso 1 1 calc GR . . . .
H18F H 0.504651 0.862544 0.328578 0.028 Uiso 1 1 calc GR . . . .
C19A C 0.51048(10) 0.8597(3) 0.44277(12) 0.0211(7) Uani 1 1 d . . . . .
H19D H 0.532810 0.855110 0.476642 0.032 Uiso 1 1 calc GR . . . .
H19E H 0.493223 0.786305 0.435799 0.032 Uiso 1 1 calc GR . . . .
H19F H 0.493704 0.932702 0.439570 0.032 Uiso 1 1 calc GR . . . .
C20A C 0.53619(9) 1.0953(3) 0.40767(11) 0.0131(6) Uani 1 1 d . . . . .
C21A C 0.51958(9) 1.1504(3) 0.36028(11) 0.0160(7) Uani 1 1 d . . . . .
C22A C 0.49933(10) 1.2616(3) 0.35331(13) 0.0213(7) Uani 1 1 d . . . . .
H22A H 0.487523 1.297900 0.321229 0.026 Uiso 1 1 calc R . . . .
C23A C 0.49591(10) 1.3207(3) 0.39170(14) 0.0240(8) Uani 1 1 d . . . . .
H23A H 0.480981 1.395326 0.385935 0.029 Uiso 1 1 calc R . . . .
C24A C 0.51449(10) 1.2701(3) 0.43892(13) 0.0217(7) Uani 1 1 d . . . . .
H24A H 0.512930 1.312310 0.465678 0.026 Uiso 1 1 calc R . . . .
C25A C 0.53543(9) 1.1586(3) 0.44805(12) 0.0176(7) Uani 1 1 d . . . . .
C26A C 0.52350(10) 1.0944(3) 0.31661(11) 0.0204(7) Uani 1 1 d . . . . .
H26D H 0.544501 1.029876 0.328440 0.031 Uiso 1 1 calc GR . . . .
H26E H 0.531560 1.157934 0.299578 0.031 Uiso 1 1 calc GR . . . .
H26F H 0.496992 1.059115 0.293470 0.031 Uiso 1 1 calc GR . . . .
C27A C 0.55798(10) 1.1138(3) 0.50053(12) 0.0229(8) Uani 1 1 d . . . . .
H27D H 0.541085 1.052910 0.507007 0.034 Uiso 1 1 calc GR . . . .
H27E H 0.563514 1.183012 0.523425 0.034 Uiso 1 1 calc GR . . . .
H27F H 0.584088 1.076260 0.505479 0.034 Uiso 1 1 calc GR . . . .
Cl1C Cl 0.30817(3) 0.91520(11) 0.26937(4) 0.0510(3) Uani 1 1 d . . . . .
Cl2C Cl 0.25040(4) 0.81383(13) 0.30228(4) 0.0562(3) Uani 1 1 d . . . . .
C1C C 0.30148(13) 0.8110(5) 0.30928(17) 0.0491(12) Uani 1 1 d . . . . .
H1CA H 0.320754 0.831328 0.344074 0.059 Uiso 1 1 calc R . . . .
H1CB H 0.308087 0.727372 0.302206 0.059 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1B Co1B O1B 176.11(11) . . ?
N2B Co1B O1B 94.67(11) . . ?
N2B Co1B N1B 84.80(12) . . ?
N2B Co1B N3B 170.09(13) . . ?
N3B Co1B O1B 94.82(11) . . ?
N3B Co1B N1B 85.53(12) . . ?
N4B O1B Co1B 116.33(19) . . ?
C1B N1B Co1B 118.1(2) . . ?
C5B N1B Co1B 119.1(2) . . ?
C5B N1B C1B 122.8(3) . . ?
C17B N2B Co1B 117.2(2) . . ?
C20B N2B Co1B 126.1(2) . . ?
C20B N2B C17B 116.4(2) . . ?
C6B N3B Co1B 117.0(2) . . ?
C9B N3B Co1B 124.3(2) . . ?
C9B N3B C6B 118.1(3) . . ?
O2B N4B O1B 117.7(3) . . ?
O2B N4B O3B 122.9(3) . . ?
O3B N4B O1B 119.4(3) . . ?
N1B C1B C2B 119.6(3) . . ?
N1B C1B C6B 112.7(3) . . ?
C2B C1B C6B 127.5(3) . . ?
C1B C2B C3B 118.6(3) . . ?
C4B C3B C2B 120.6(3) . . ?
C5B C4B C3B 118.7(3) . . ?
N1B C5B C4B 119.6(3) . . ?
N1B C5B C17B 112.5(3) . . ?
C4B C5B C17B 127.8(3) . . ?
N3B C6B C1B 105.2(3) . . ?
N3B C6B C7B 113.5(3) . . ?
N3B C6B C8B 110.5(3) . . ?
C1B C6B C7B 111.0(3) . . ?
C1B C6B C8B 106.9(3) . . ?
C8B C6B C7B 109.5(3) . . ?
C10B C9B N3B 119.5(3) . . ?
C14B C9B N3B 120.5(3) . . ?
C14B C9B C10B 119.7(3) . . ?
C9B C10B C15B 123.2(3) . . ?
C11B C10B C9B 118.7(3) . . ?
C11B C10B C15B 118.0(3) . . ?
C10B C11B C12B 121.7(3) . . ?
C13B C12B C11B 118.6(3) . . ?
C12B C13B C14B 122.0(3) . . ?
C9B C14B C16B 122.7(3) . . ?
C13B C14B C9B 119.3(3) . . ?
C13B C14B C16B 118.0(3) . . ?
N2B C17B C5B 104.7(2) . . ?
N2B C17B C18B 114.9(3) . . ?
N2B C17B C19B 109.7(3) . . ?
C5B C17B C18B 111.0(3) . . ?
C5B C17B C19B 108.8(3) . . ?
C18B C17B C19B 107.6(3) . . ?
C21B C20B N2B 118.6(3) . . ?
C25B C20B N2B 120.7(3) . . ?
C25B C20B C21B 120.6(3) . . ?
C20B C21B C26B 121.5(3) . . ?
C22B C21B C20B 118.3(3) . . ?
C22B C21B C26B 120.1(3) . . ?
C23B C22B C21B 121.6(3) . . ?
C22B C23B C24B 118.9(3) . . ?
C23B C24B C25B 122.0(3) . . ?
C20B C25B C27B 123.0(3) . . ?
C24B C25B C20B 118.1(3) . . ?
C24B C25B C27B 118.9(3) . . ?
N1A Co1A O1A 175.67(10) . . ?
N2A Co1A O1A 94.98(10) . . ?
N2A Co1A N1A 85.35(11) . . ?
N2A Co1A N3A 170.20(12) . . ?
N3A Co1A O1A 94.31(10) . . ?
N3A Co1A N1A 85.16(11) . . ?
N4A O1A Co1A 116.19(18) . . ?
C1A N1A Co1A 118.9(2) . . ?
C1A N1A C5A 122.4(3) . . ?
C5A N1A Co1A 118.6(2) . . ?
C6A N2A Co1A 117.32(19) . . ?
C9A N2A Co1A 126.0(2) . . ?
C9A N2A C6A 116.3(2) . . ?
C17A N3A Co1A 117.44(19) . . ?
C20A N3A Co1A 125.52(19) . . ?
C20A N3A C17A 116.9(2) . . ?
O2A N4A O1A 117.9(3) . . ?
O2A N4A O3A 123.1(3) . . ?
O3A N4A O1A 118.9(2) . . ?
N1A C1A C2A 120.3(3) . . ?
N1A C1A C6A 112.5(3) . . ?
C2A C1A C6A 127.1(3) . . ?
C1A C2A C3A 118.3(3) . . ?
C4A C3A C2A 120.1(3) . . ?
C5A C4A C3A 119.4(3) . . ?
N1A C5A C4A 119.3(3) . . ?
N1A C5A C17A 112.8(3) . . ?
C4A C5A C17A 127.9(3) . . ?
N2A C6A C1A 105.4(2) . . ?
N2A C6A C7A 112.7(2) . . ?
N2A C6A C8A 111.2(2) . . ?
C1A C6A C7A 110.1(3) . . ?
C1A C6A C8A 107.5(2) . . ?
C7A C6A C8A 109.7(2) . . ?
C10A C9A N2A 119.4(3) . . ?
C10A C9A C14A 119.6(3) . . ?
C14A C9A N2A 120.9(3) . . ?
C9A C10A C15A 122.6(3) . . ?
C11A C10A C9A 119.1(3) . . ?
C11A C10A C15A 118.2(3) . . ?
C12A C11A C10A 121.2(3) . . ?
C11A C12A C13A 119.2(3) . . ?
C12A C13A C14A 121.9(3) . . ?
C9A C14A C16A 122.9(3) . . ?
C13A C14A C9A 118.5(3) . . ?
C13A C14A C16A 118.5(3) . . ?
N3A C17A C5A 105.4(2) . . ?
N3A C17A C18A 113.4(2) . . ?
N3A C17A C19A 110.6(3) . . ?
C5A C17A C18A 110.7(3) . . ?
C5A C17A C19A 108.5(3) . . ?
C18A C17A C19A 108.2(3) . . ?
C21A C20A N3A 120.3(3) . . ?
C25A C20A N3A 119.7(3) . . ?
C25A C20A C21A 119.9(3) . . ?
C20A C21A C26A 122.8(3) . . ?
C22A C21A C20A 119.0(3) . . ?
C22A C21A C26A 118.1(3) . . ?
C23A C22A C21A 121.6(3) . . ?
C22A C23A C24A 119.2(3) . . ?
C23A C24A C25A 121.5(3) . . ?
C20A C25A C27A 122.5(3) . . ?
C24A C25A C20A 118.4(3) . . ?
C24A C25A C27A 119.0(3) . . ?
Cl1C C1C Cl2C 111.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1B O1B 1.929(2) . ?
Co1B N1B 1.823(3) . ?
Co1B N2B 1.789(3) . ?
Co1B N3B 1.790(3) . ?
O1B N4B 1.294(3) . ?
O2B N4B 1.232(4) . ?
O3B N4B 1.235(3) . ?
N1B C1B 1.346(4) . ?
N1B C5B 1.341(4) . ?
N2B C17B 1.509(4) . ?
N2B C20B 1.430(4) . ?
N3B C6B 1.504(4) . ?
N3B C9B 1.440(4) . ?
C1B C2B 1.379(5) . ?
C1B C6B 1.512(5) . ?
C2B C3B 1.386(5) . ?
C3B C4B 1.384(5) . ?
C4B C5B 1.381(5) . ?
C5B C17B 1.511(5) . ?
C6B C7B 1.535(4) . ?
C6B C8B 1.534(5) . ?
C9B C10B 1.411(5) . ?
C9B C14B 1.405(5) . ?
C10B C11B 1.392(5) . ?
C10B C15B 1.506(5) . ?
C11B C12B 1.393(5) . ?
C12B C13B 1.373(5) . ?
C13B C14B 1.389(5) . ?
C14B C16B 1.507(5) . ?
C17B C18B 1.533(4) . ?
C17B C19B 1.537(4) . ?
C20B C21B 1.413(5) . ?
C20B C25B 1.404(5) . ?
C21B C22B 1.388(5) . ?
C21B C26B 1.503(5) . ?
C22B C23B 1.381(5) . ?
C23B C24B 1.385(5) . ?
C24B C25B 1.386(5) . ?
C25B C27B 1.513(5) . ?
Co1A O1A 1.925(2) . ?
Co1A N1A 1.820(3) . ?
Co1A N2A 1.783(2) . ?
Co1A N3A 1.790(2) . ?
O1A N4A 1.293(3) . ?
O2A N4A 1.229(3) . ?
O3A N4A 1.242(3) . ?
N1A C1A 1.337(4) . ?
N1A C5A 1.345(4) . ?
N2A C6A 1.504(4) . ?
N2A C9A 1.439(4) . ?
N3A C17A 1.496(4) . ?
N3A C20A 1.429(4) . ?
C1A C2A 1.379(5) . ?
C1A C6A 1.517(4) . ?
C2A C3A 1.390(5) . ?
C3A C4A 1.383(5) . ?
C4A C5A 1.376(5) . ?
C5A C17A 1.510(4) . ?
C6A C7A 1.539(4) . ?
C6A C8A 1.541(4) . ?
C9A C10A 1.403(4) . ?
C9A C14A 1.411(4) . ?
C10A C11A 1.396(5) . ?
C10A C15A 1.511(4) . ?
C11A C12A 1.374(5) . ?
C12A C13A 1.379(5) . ?
C13A C14A 1.389(4) . ?
C14A C16A 1.504(4) . ?
C17A C18A 1.529(4) . ?
C17A C19A 1.546(4) . ?
C20A C21A 1.410(4) . ?
C20A C25A 1.407(4) . ?
C21A C22A 1.384(5) . ?
C21A C26A 1.511(5) . ?
C22A C23A 1.375(5) . ?
C23A C24A 1.386(5) . ?
C24A C25A 1.395(5) . ?
C25A C27A 1.499(5) . ?
Cl1C C1C 1.746(5) . ?
Cl2C C1C 1.768(4) . ?
